GENERAL INFO

Title: 000230283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10INO2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -641.025411778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1364 0.0184 0.5831 4.1773

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4502 -112.1751 -102.3023 0.5940 -11.2263 -0.5457

JOB |

Energies

Energy Value Units
SCF Done: -641.025375444 Eh
Zero-point correction 0.187043 Eh
Thermal correction to Energy 0.199953 Eh
Thermal correction to Enthalpy 0.200897 Eh
Thermal correction to Gibbs Free Energy 0.144611 Eh
Sum of electronic and zero-point Energies -640.838332 Eh
Sum of electronic and thermal Energies -640.825423 Eh
Sum of electronic and thermal Enthalpies -640.824478 Eh
Sum of electronic and thermal Free Energies -640.880764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1767 -0.0010 -0.0416 4.1769

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2032 -112.2040 -98.8185 -0.1397 -11.1184 0.1020

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